Ascorbic Acid Impurity 29

CAT: 1299-RM-A190229-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A190229-01Size:10 mg

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CAS Number

115397-56-3

Synonyms

(5R,6S) -5-hydroxy-6- (hydroxymethyl) dihydro-2H-pyran-2,3,4-trione

Molecular Formula

C6H6O6

Molecular Weight

174.11

Target Alternative Name

Ascorbic Acid

Product Name Synonym

(5R,6S) -5-hydroxy-6- (hydroxymethyl) dihydro-2H-pyran-2,3,4-trione

Chemical Information

Ascorbic Acid Impurity 29

CAS Number	115397-56-3
PubChem CID	178248415
IUPAC Name	(5R,6S)-5-hydroxy-6-(hydroxymethyl)oxane-2,3,4-trione
Molecular Formula	C6H6O6
Molecular Weight	174.11
XLogP	-1
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	244

SMILES

C([C@H]1[C@H](C(=O)C(=O)C(=O)O1)O)O

InChI

InChI=1S/C6H6O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,7-8H,1H2/t2-,3+/m0/s1

InChIKey

DQPMCZRJCKWPGL-STHAYSLISA-N

Chemical Structure

2D Structure

CAS: 115397-56-3

CID: 178248415

Formula: C6H6O6

MW: 174.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.11
XLogP3	-1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	174.01643791
Monoisotopic Mass	174.01643791
Topological Polar Surface Area	101 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes